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Quasiclassical dynamics for the H plus HS abstraction and exchange reactions on the (3)A '' and the (3)A ' states
Duan, Zhi Xin1,2; Li, Wen Liang1; Xu, Wen Wu1; Lv, Shuang Jiang1
刊名JOURNAL OF CHEMICAL PHYSICS
2013-09-07
DOI10.1063/1.4816663
139期:9
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]INSERTION REACTION DYNAMICS ; INITIO POTENTIAL SURFACE ; ENERGY SURFACE ; WAVE-PACKET ; S(D-1)+H-2 ; KINETICS ; H2S
英文摘要A detailed quasiclassical trajectory study of the H + HS reaction yielding an exchange (H + HS) and an abstraction (H-2 + S) channel has been performed by employing the new triplet (3)A '' and (3)A ' surfaces developed by our group. The cross sections for both channels are presented and found to be in good agreement with previous quantum wave packet results. The thermal rate coefficients for abstraction channel at the temperature between 200 and 1000 K have been evaluated by averaging over a Boltzmann distribution of rotational states and compared with the available experimental values. It is found that the thermal rate coefficients exhibit a conventional Arrhenius-type dependence on temperature, which agrees well with the experimental data. Average fractions, vibration and rotation distributions of the products H-2 and HS at different collision energies have been also fully investigated. Furthermore, influence of the collision energy on the total and product-state-resolved differential cross sections (DCSs) for both channels are calculated and discussed. Some observations on the mechanism of the title reaction have been made; in particular it was discovered that reactive collisions along the collinear pathway cause the H2 product to scatter backward, while the reactive collisions with large impact parameters b, which are favored deviating from the minimum energy path, produced mainly forward scattering. For the exchange channel, the discrepancies in the DCS are also distinguished through an analysis of individual trajectories and found a double microscopic mechanism, migration or non-migration. The state-to-state DCSs provide a global perspective of the reaction mechanisms and their contribution to the final product internal energy states. The theoretical findings are discussed and compared with a kinematic constraint model. (C) 2013 AIP Publishing LLC.
语种英语
WOS记录号WOS:000324378400026
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137797
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.DaLian JiaoTong Univ, Sch Math & Phys, Dalian 116028, Liaoning, Peoples R China
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Duan, Zhi Xin,Li, Wen Liang,Xu, Wen Wu,et al. Quasiclassical dynamics for the H plus HS abstraction and exchange reactions on the (3)A '' and the (3)A ' states[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(9).
APA Duan, Zhi Xin,Li, Wen Liang,Xu, Wen Wu,&Lv, Shuang Jiang.(2013).Quasiclassical dynamics for the H plus HS abstraction and exchange reactions on the (3)A '' and the (3)A ' states.JOURNAL OF CHEMICAL PHYSICS,139(9).
MLA Duan, Zhi Xin,et al."Quasiclassical dynamics for the H plus HS abstraction and exchange reactions on the (3)A '' and the (3)A ' states".JOURNAL OF CHEMICAL PHYSICS 139.9(2013).
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